Chemoinformaics analysis of Dihydroisoalantolactone


Molecular Weight 234.339 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 17
Exact Molecular Weight 234.162 nRing 3
Solubility: LogS -4.242 nHRing 1
Solubility: LogP 3.652 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 24.6746
QED 0.475
Synth 4.238
Natural Product Likeliness 2.894
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.662
MDCK 0.0000347
BBB 0.345
PPB 0.790944
VDSS 1.188
FU 0.256984
CYP1A2-inh 0.193
CYP1A2-sub 0.373
CYP2c19-inh 0.188
CYP2c19-sub 0.802
CYP2c9-inh 0.207
CYP2c9-sub 0.266
CYP2d6-inh 0.016
CYP2d6-sub 0.465
CYP3a4-inh 0.755
CYP3a4-sub 0.377
CL 3.689
T12 0.206
hERG 0.04
Ames 0.034
ROA 0.11
SkinSen 0.189
Carcinogencity 0.135
EI 0.642
Respiratory 0.867
NR-Aromatase 0.647
Antiviral Yes
Prediction 0.886859